3-(carbamoylmethoxy)-N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]benzamide

• ChemBase编号: 625221
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: C(=O)(N(Cc1sc(cc1)C)C1CCCC1)c1cc(OCC(=O)N)ccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N(C1CCCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C20H24N2O3S/c1-14-9-10-18(26-14)12-22(16-6-2-3-7-16)20(24)15-5-4-8-17(11-15)25-13-19(21)23/h4-5,8-11,16H,2-3,6-7,12-13H2,1H3,(H2,21,23)
• InChIKey: GSQCEVRHNANAIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(carbamoylmethoxy)-N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]benzamide
• IUPAC传统名: 3-(carbamoylmethoxy)-N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]benzamide
• 别名: 3-(2-amino-2-oxoethoxy)-N-cyclopentyl-N-[(5-methyl-2-thienyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.982176
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4225247
• LogD (pH = 7.4): 3.422525
• Log P: 3.422525
• 摩尔折射率: 102.2718 cm^3
• 极化性: 39.07138 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.59
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 7